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题名: Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state
作者: Yang, H.2;  Han, K. -L.2;  Schatz, G. C.3;  Lee, S. -H.4;  Liu, K.5;  Smith, S. C.1;  Hankel, M.1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2009
DOI: 10.1039/b917972k
卷: 11, 期:48, 页:11587-11595
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.
关键词[WOS]: INSERTION REACTION DYNAMICS ;  INITIO POTENTIAL SURFACE ;  WAVE-PACKET ;  D-2 ;  COLLISIONS
语种: 英语
WOS记录号: WOS:000272271400027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141582
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Univ Queensland, Ctr Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
4.NSRRC, Hsinchu 30076, Taiwan
5.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan

Recommended Citation:
Yang, H.,Han, K. -L.,Schatz, G. C.,et al. Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(48):11587-11595.
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